5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine

• ChemBase ID: 271702
• Molecular Formular: C9H8FN3S
• Molecular Mass: 209.2433232
• Monoisotopic Mass: 209.04229649
• SMILES: s1c(nnc1Cc1cc(F)ccc1)N
• Canonical SMILES: Fc1cccc(c1)Cc1nnc(s1)N
• InChI: InChI=1S/C9H8FN3S/c10-7-3-1-2-6(4-7)5-8-12-13-9(11)14-8/h1-4H,5H2,(H2,11,13)
• InChIKey: GVGKHZZMJYTPKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine
• Synonyms: 5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine

Database IDs

• MDL Number: MFCD07391200
• PubChem SID: 164327612
• PubChem CID: 6486678

CALCULATED PROPERTIES

• Acid pKa: 14.87677
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7037076
• LogD (pH = 7.4): 1.7037222
• Log P: 1.7037225
• Molar Refractivity: 54.9419 cm^3
• Polarizability: 19.468142 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193 - 195°C
• Hydrophobicity(logP): 1.754

Product Information

• Purity: 95%